File: EmbeddedSgroupSUP_MULTICENTER.mrv

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rdkit 202503.1-5
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<?xml version="1.0" encoding="UTF-8"?>
<cml xmlns="http://www.chemaxon.com" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.chemaxon.com/marvin/schema/mrvSchema_20_20_0.xsd" version="ChemAxon file format v20.20.0, generated by v21.4.2">
    <MDocument>
        <MChemicalStruct>
            <molecule molID="m1">
                <atomArray atomID="a1 a2 a3" elementType="H R O" sgroupRef="0 aa1 0" x2="0.0000 1.5400 3.0800" y2="0.0000 0.0000 0.0000"></atomArray>
                <bondArray>
                    <bond id="b1" atomRefs2="a1 a2" order="1"></bond>
                    <bond id="b2" atomRefs2="a2 a3" order="1"></bond>
                </bondArray>
                <molecule id="aa1" role="SuperatomSgroup" title="Xle" oneLetterName="J" threeLetterName="Xle" molID="m2">
                    <atomArray atomID="a4 a5 a6 a7 a8 a9 a10 a11 a12" elementType="N C C C C C C X O" sgroupRef="0 0 0 sg2 sg2 0 0 0 0" attachmentPoint="1 2 0 0 0 0 0 0 0" sgroupAttachmentPoint="1 2 0 0 0 0 0 0 0" x2="2.3100 4.9774 2.3100 2.3100 3.6437 3.6437 5.2868 2.9768 4.9774" y2="-2.1037 -2.1037 2.5163 0.9763 0.2063 -1.3337 0.5913 0.5913 -3.6437"></atomArray>
                    <bondArray>
                        <bond id="b3" atomRefs2="a10 a11" order="1"></bond>
                        <bond id="b4" atomRefs2="a6 a7" order="1"></bond>
                        <bond id="b5" atomRefs2="a7 a8" order="1"></bond>
                        <bond id="b6" atomRefs2="a8 a9" order="1"></bond>
                        <bond id="b7" atomRefs2="a9 a4" order="1">
                            <bondStereo>W</bondStereo>
                        </bond>
                        <bond id="b8" atomRefs2="a9 a5" order="1"></bond>
                        <bond id="b9" atomRefs2="a5 a12" order="2"></bond>
                    </bondArray>
                    <AttachmentPointArray>
                        <attachmentPoint atom="a4" order="1" bond="b1"></attachmentPoint>
                        <attachmentPoint atom="a5" order="2" bond="b2"></attachmentPoint>
                    </AttachmentPointArray>
                    <molecule id="sg2" role="MulticenterSgroup" molID="m3" atomRefs="a7 a8" center="a11"></molecule>
                </molecule>
            </molecule>
        </MChemicalStruct>
    </MDocument>
</cml>